CID 176753055

C54H49IrN3O-2 — CID 176753055

IUPAC—
SMILESCC(C)c1cc(C(C)C)c(-c2ccc3c(c2)oc2cc4c5ccc[c-]c5c5nc6ccccc6n5c4cc23)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C40H35N2O.C14H14N.Ir/c1-22(2)26-17-30(23(3)4)39(31(18-26)24(5)6)25-15-16-28-33-20-36-32(21-38(33)43-37(28)19-25)27-11-7-8-12-29(27)40-41-34-13-9-10-14-35(34)42(36)40;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-24H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyBBISUABSZYEVBC-YETZKOCPSA-N
MW957.28 g/mol
LogP15.00
Rot. Bonds8

About CID 176753055

CID 176753055 (PubChem CID 176753055) has the molecular formula C54H49IrN3O-2 and a molecular weight of 957.28 g/mol.

Molecular Properties

Compound NameCID 176753055
PubChem CID176753055
Molecular FormulaC54H49IrN3O-2
Molecular Weight957.28 g/mol
Exact Mass957.41
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c(-c2ccc3c(c2)oc2cc4c5ccc[c-]c5c5nc6ccccc6n5c4cc23)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C40H35N2O.C14H14N.Ir/c1-22(2)26-17-30(23(3)4)39(31(18-26)24(5)6)25-15-16-28-33-20-36-32(21-38(33)43-37(28)19-25)27-11-7-8-12-29(27)40-41-34-13-9-10-14-35(34)42(36)40;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-24H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyBBISUABSZYEVBC-YETZKOCPSA-N
XLogP15.00
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.28
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176752931
CID 176752931
CID 176752864
CID 176752864
CID 176752916
CID 176752916
CID 176752922
CID 176752922
CID 176753045
CID 176753045
23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene
CID 176752917
CID 162454734
CID 162454734
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015
CID 177294241
CID 177294241
CID 177294373
CID 177294373
1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784473
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 171468468

Frequently Asked Questions

What is the IUPAC name of CID 176753055?
The IUPAC name of CID 176753055 (CID 176753055) is not available.
What is the SMILES notation for CID 176753055?
The canonical SMILES for CID 176753055 is CC(C)c1cc(C(C)C)c(-c2ccc3c(c2)oc2cc4c5ccc[c-]c5c5nc6ccccc6n5c4cc23)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].
What is the InChIKey of CID 176753055?
The InChIKey is BBISUABSZYEVBC-YETZKOCPSA-N. The full InChI is InChI=1S/C40H35N2O.C14H14N.Ir/c1-22(2)26-17-30(23(3)4)39(31(18-26)24(5)6)25-15-16-28-33-20-36-32(21-38(33)43-37(28)19-25)27-11-7-8-12-29(27)40-41-34-13-9-10-14-35(34)42(36)40;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-24H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.
What are the key properties of CID 176753055?
CID 176753055 has a molecular weight of 957.28 g/mol, XLogP of 15.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176753055 is sourced from PubChem (CID 176753055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).